REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1v8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAVEYLVDAS ALYALAAHYD KWIKHREKLA ILHLTIYEAG NALWKEARLG DATA SEQUENCE RVDWAAASRH LKKVLSSFKV LEDPPLDEVL RVAVERGLTF YDASYAYVAE DATA SEQUENCE SSGLVLVTQD RELLAKTKGA IDVETLLVRL AAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 2.344 125.170 122.820 0.010 0.000 2.178 2 A HA 0.448 4.767 4.320 -0.000 0.000 0.211 2 A C 0.080 177.678 177.584 0.024 0.000 1.157 2 A CA 0.382 52.429 52.037 0.017 0.000 0.780 2 A CB -0.100 18.915 19.000 0.024 0.000 0.828 2 A HN 0.602 nan 8.150 nan 0.000 0.476 3 V N 1.013 120.940 119.914 0.022 0.000 2.572 3 V HA 0.053 4.173 4.120 -0.000 0.000 0.291 3 V C 0.846 176.931 176.094 -0.016 0.000 1.039 3 V CA 0.648 62.967 62.300 0.032 0.000 1.055 3 V CB 0.896 32.743 31.823 0.040 0.000 0.969 3 V HN 0.663 nan 8.190 nan 0.000 0.482 4 E N 2.595 122.775 120.200 -0.032 0.000 2.441 4 E HA 0.188 4.538 4.350 -0.000 0.000 0.212 4 E C -0.955 175.359 176.600 -0.476 0.000 0.840 4 E CA 0.155 56.390 56.400 -0.275 0.000 1.143 4 E CB 0.827 30.296 29.700 -0.386 0.000 1.153 4 E HN 0.721 nan 8.360 nan 0.000 0.539 5 Y N 0.445 120.764 120.300 0.032 0.000 2.409 5 Y HA 0.432 4.982 4.550 -0.000 0.000 0.343 5 Y C -0.658 175.280 175.900 0.064 0.000 0.973 5 Y CA -1.216 56.907 58.100 0.038 0.000 1.064 5 Y CB 1.552 40.031 38.460 0.033 0.000 1.207 5 Y HN -0.096 nan 8.280 nan 0.000 0.452 6 L N 4.078 125.423 121.223 0.204 0.000 2.280 6 L HA 0.668 5.008 4.340 -0.000 0.000 0.287 6 L C -1.204 175.773 176.870 0.177 0.000 1.023 6 L CA -0.545 54.399 54.840 0.174 0.000 0.819 6 L CB 0.783 42.928 42.059 0.145 0.000 1.212 6 L HN 0.471 nan 8.230 nan 0.000 0.420 7 V N 4.858 124.857 119.914 0.141 0.000 2.427 7 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 7 V C -0.137 175.955 176.094 -0.004 0.000 1.034 7 V CA -0.654 61.663 62.300 0.028 0.000 0.893 7 V CB 1.444 33.236 31.823 -0.052 0.000 0.982 7 V HN 0.888 nan 8.190 nan 0.000 0.452 8 D N 4.246 124.564 120.400 -0.137 0.000 2.529 8 D HA 0.502 5.142 4.640 -0.000 0.000 0.273 8 D C 1.175 177.327 176.300 -0.247 0.000 1.197 8 D CA -0.026 53.749 54.000 -0.374 0.000 1.070 8 D CB 1.285 41.435 40.800 -1.083 0.000 1.134 8 D HN 0.435 nan 8.370 nan 0.000 0.590 9 A N 0.004 122.682 122.820 -0.237 0.000 1.908 9 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 9 A C 2.114 179.659 177.584 -0.065 0.000 1.181 9 A CA 2.887 54.866 52.037 -0.097 0.000 0.627 9 A CB -1.367 17.595 19.000 -0.064 0.000 0.818 9 A HN 0.649 nan 8.150 nan 0.000 0.445 10 S N 0.107 115.735 115.700 -0.119 0.000 2.383 10 S HA 0.109 4.579 4.470 -0.000 0.000 0.227 10 S C 2.120 176.705 174.600 -0.025 0.000 1.026 10 S CA 1.207 59.366 58.200 -0.068 0.000 0.981 10 S CB -0.698 62.447 63.200 -0.092 0.000 0.818 10 S HN 0.861 nan 8.310 nan 0.000 0.472 11 A N 2.891 125.663 122.820 -0.080 0.000 1.841 11 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 11 A C 2.244 179.784 177.584 -0.073 0.000 1.195 11 A CA 1.402 53.397 52.037 -0.069 0.000 0.611 11 A CB -1.050 17.892 19.000 -0.097 0.000 0.835 11 A HN 0.455 nan 8.150 nan 0.000 0.443 12 L N -1.435 119.704 121.223 -0.140 0.000 2.021 12 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 12 L C 2.301 179.123 176.870 -0.080 0.000 1.074 12 L CA 2.556 57.264 54.840 -0.221 0.000 0.760 12 L CB -1.300 40.566 42.059 -0.322 0.000 0.889 12 L HN 0.556 nan 8.230 nan 0.000 0.433 13 Y N 0.260 120.497 120.300 -0.106 0.000 2.224 13 Y HA -0.228 4.322 4.550 -0.000 0.000 0.289 13 Y C 2.537 178.435 175.900 -0.003 0.000 1.146 13 Y CA 2.087 60.159 58.100 -0.046 0.000 1.182 13 Y CB -0.177 38.260 38.460 -0.039 0.000 0.983 13 Y HN 0.326 nan 8.280 nan 0.000 0.524 14 A N -0.611 122.294 122.820 0.142 0.000 1.898 14 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 14 A C 2.171 179.825 177.584 0.117 0.000 1.183 14 A CA 1.070 53.178 52.037 0.118 0.000 0.622 14 A CB -0.967 18.107 19.000 0.124 0.000 0.824 14 A HN 0.455 nan 8.150 nan 0.000 0.444 15 L N -0.327 120.959 121.223 0.104 0.000 2.189 15 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 15 L C 2.856 179.981 176.870 0.426 0.000 1.097 15 L CA 0.941 55.888 54.840 0.177 0.000 0.764 15 L CB -0.469 41.459 42.059 -0.220 0.000 0.900 15 L HN 0.457 nan 8.230 nan 0.000 0.436 16 A N -0.332 122.625 122.820 0.228 0.000 2.225 16 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 16 A C 2.046 179.823 177.584 0.321 0.000 1.164 16 A CA 1.464 53.658 52.037 0.263 0.000 0.710 16 A CB -0.434 18.522 19.000 -0.073 0.000 0.780 16 A HN 0.412 nan 8.150 nan 0.000 0.473 17 A N -1.894 121.020 122.820 0.157 0.000 2.430 17 A HA 0.326 4.646 4.320 -0.000 0.000 0.243 17 A C 0.575 178.077 177.584 -0.137 0.000 1.254 17 A CA -0.151 51.872 52.037 -0.022 0.000 0.914 17 A CB 0.023 18.907 19.000 -0.193 0.000 0.998 17 A HN 0.463 nan 8.150 nan 0.000 0.515 18 H N -1.947 117.336 119.070 0.354 0.000 2.790 18 H HA 0.115 4.671 4.556 -0.000 0.000 0.232 18 H C 0.457 175.896 175.328 0.186 0.000 1.313 18 H CA -0.671 55.546 56.048 0.281 0.000 1.011 18 H CB -0.370 29.584 29.762 0.320 0.000 2.105 18 H HN 0.467 nan 8.280 nan 0.000 0.580 19 Y N 2.626 122.960 120.300 0.056 0.000 2.040 19 Y HA -0.295 4.254 4.550 -0.000 0.000 0.275 19 Y C 1.657 177.105 175.900 -0.752 0.000 1.171 19 Y CA 2.158 59.989 58.100 -0.448 0.000 1.123 19 Y CB 0.128 38.489 38.460 -0.164 0.000 0.963 19 Y HN 0.216 nan 8.280 nan 0.000 0.493 20 D N -0.129 120.052 120.400 -0.364 0.000 2.182 20 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 20 D C 1.902 178.000 176.300 -0.338 0.000 0.986 20 D CA 1.555 55.335 54.000 -0.366 0.000 0.847 20 D CB -0.272 40.454 40.800 -0.124 0.000 0.942 20 D HN 0.470 nan 8.370 nan 0.000 0.467 21 K N 0.183 120.447 120.400 -0.226 0.000 2.288 21 K HA -0.065 4.254 4.320 -0.000 0.000 0.201 21 K C 1.892 178.518 176.600 0.042 0.000 1.048 21 K CA 0.830 57.085 56.287 -0.055 0.000 0.956 21 K CB 0.043 32.573 32.500 0.050 0.000 0.746 21 K HN 0.441 nan 8.250 nan 0.000 0.461 22 W N -1.317 119.980 121.300 -0.005 0.000 2.773 22 W HA 0.238 4.898 4.660 -0.000 0.000 0.297 22 W C 1.094 177.555 176.519 -0.097 0.000 1.050 22 W CA -0.464 56.905 57.345 0.040 0.000 1.467 22 W CB -0.586 28.856 29.460 -0.030 0.000 0.977 22 W HN -0.168 nan 8.180 nan 0.000 0.573 23 I N 3.086 123.125 120.570 -0.885 0.000 2.381 23 I HA -0.273 3.897 4.170 -0.000 0.000 0.255 23 I C 2.409 178.284 176.117 -0.403 0.000 1.140 23 I CA 1.727 62.516 61.300 -0.852 0.000 1.404 23 I CB -0.310 36.859 38.000 -1.385 0.000 1.075 23 I HN -0.047 nan 8.210 nan 0.000 0.433 24 K N -0.927 119.241 120.400 -0.387 0.000 2.365 24 K HA -0.078 4.242 4.320 -0.000 0.000 0.197 24 K C 1.263 177.593 176.600 -0.450 0.000 1.042 24 K CA 0.787 56.818 56.287 -0.426 0.000 0.987 24 K CB -0.060 32.124 32.500 -0.527 0.000 0.779 24 K HN 0.525 nan 8.250 nan 0.000 0.484 25 H N -0.077 118.970 119.070 -0.039 0.000 2.586 25 H HA 0.051 4.606 4.556 -0.000 0.000 0.273 25 H C 1.501 176.842 175.328 0.023 0.000 0.997 25 H CA 0.258 56.313 56.048 0.011 0.000 1.177 25 H CB 0.486 30.268 29.762 0.035 0.000 1.471 25 H HN 0.248 nan 8.280 nan 0.000 0.538 26 R N 2.050 122.592 120.500 0.071 0.000 2.165 26 R HA -0.202 4.138 4.340 -0.000 0.000 0.254 26 R C 1.595 177.892 176.300 -0.005 0.000 1.153 26 R CA 2.036 58.136 56.100 0.000 0.000 0.971 26 R CB -0.611 29.663 30.300 -0.043 0.000 0.878 26 R HN 0.273 nan 8.270 nan 0.000 0.449 27 E N 1.482 121.693 120.200 0.019 0.000 2.510 27 E HA -0.166 4.184 4.350 -0.000 0.000 0.202 27 E C 0.678 177.316 176.600 0.063 0.000 1.072 27 E CA 1.116 57.535 56.400 0.031 0.000 0.883 27 E CB -0.045 29.668 29.700 0.022 0.000 0.818 27 E HN 0.627 nan 8.360 nan 0.000 0.548 28 K N -0.058 120.403 120.400 0.102 0.000 2.374 28 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 28 K C -0.359 176.364 176.600 0.205 0.000 1.040 28 K CA -0.333 56.047 56.287 0.155 0.000 1.085 28 K CB 0.649 33.287 32.500 0.229 0.000 0.873 28 K HN -0.042 nan 8.250 nan 0.000 0.539 29 L N 1.093 122.395 121.223 0.133 0.000 2.287 29 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 29 L C -0.373 176.624 176.870 0.213 0.000 1.022 29 L CA -0.596 54.334 54.840 0.150 0.000 0.814 29 L CB 1.161 43.179 42.059 -0.069 0.000 1.217 29 L HN -0.022 nan 8.230 nan 0.000 0.420 30 A N 4.856 127.843 122.820 0.277 0.000 2.430 30 A HA 0.982 5.302 4.320 -0.000 0.000 0.300 30 A C -0.660 177.053 177.584 0.215 0.000 1.124 30 A CA -0.507 51.674 52.037 0.240 0.000 0.766 30 A CB 1.729 20.803 19.000 0.124 0.000 1.328 30 A HN 0.671 nan 8.150 nan 0.000 0.424 31 I N -2.028 118.607 120.570 0.109 0.000 3.264 31 I HA 0.693 4.863 4.170 -0.000 0.000 0.315 31 I C -1.184 174.911 176.117 -0.037 0.000 1.154 31 I CA -1.098 60.212 61.300 0.016 0.000 0.962 31 I CB 1.641 39.569 38.000 -0.120 0.000 1.265 31 I HN 0.522 nan 8.210 nan 0.000 0.463 32 L N 1.223 122.412 121.223 -0.057 0.000 2.400 32 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 32 L C 1.362 178.179 176.870 -0.087 0.000 1.061 32 L CA -0.922 53.845 54.840 -0.123 0.000 0.799 32 L CB 0.841 42.751 42.059 -0.249 0.000 1.240 32 L HN 0.654 nan 8.230 nan 0.000 0.461 33 H N 0.453 119.542 119.070 0.032 0.000 2.421 33 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 33 H C 1.919 177.339 175.328 0.154 0.000 1.087 33 H CA 1.280 57.379 56.048 0.086 0.000 1.330 33 H CB 0.432 30.276 29.762 0.136 0.000 1.388 33 H HN 0.451 nan 8.280 nan 0.000 0.526 34 L N 0.848 122.234 121.223 0.272 0.000 2.079 34 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 34 L C 1.925 178.936 176.870 0.234 0.000 1.081 34 L CA 1.519 56.541 54.840 0.302 0.000 0.752 34 L CB -0.542 41.631 42.059 0.190 0.000 0.896 34 L HN 0.251 nan 8.230 nan 0.000 0.433 35 T N 0.550 115.196 114.554 0.153 0.000 2.737 35 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 35 T C 1.868 176.562 174.700 -0.010 0.000 1.040 35 T CA 1.882 64.046 62.100 0.106 0.000 1.142 35 T CB -0.337 68.556 68.868 0.042 0.000 0.861 35 T HN 0.337 nan 8.240 nan 0.000 0.456 36 I N -0.166 120.334 120.570 -0.116 0.000 2.127 36 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 36 I C 2.238 178.190 176.117 -0.275 0.000 1.075 36 I CA 1.748 62.883 61.300 -0.275 0.000 1.334 36 I CB -0.500 37.200 38.000 -0.501 0.000 1.040 36 I HN 0.272 nan 8.210 nan 0.000 0.405 37 Y N 0.822 121.139 120.300 0.029 0.000 2.145 37 Y HA -0.247 4.302 4.550 -0.000 0.000 0.286 37 Y C 2.627 178.523 175.900 -0.007 0.000 1.145 37 Y CA 1.363 59.464 58.100 0.002 0.000 1.148 37 Y CB -0.591 37.858 38.460 -0.018 0.000 0.981 37 Y HN 0.133 nan 8.280 nan 0.000 0.507 38 E N 0.161 120.433 120.200 0.120 0.000 2.058 38 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 38 E C 2.404 179.037 176.600 0.055 0.000 0.997 38 E CA 1.150 57.575 56.400 0.042 0.000 0.801 38 E CB -0.292 29.424 29.700 0.027 0.000 0.746 38 E HN 0.485 nan 8.360 nan 0.000 0.450 39 A N 0.631 123.494 122.820 0.072 0.000 1.898 39 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 39 A C 2.407 180.102 177.584 0.186 0.000 1.181 39 A CA 1.643 53.771 52.037 0.153 0.000 0.620 39 A CB -1.053 18.010 19.000 0.106 0.000 0.819 39 A HN 0.388 nan 8.150 nan 0.000 0.442 40 G N -0.207 108.662 108.800 0.115 0.000 2.432 40 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 40 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 40 G C 1.535 176.551 174.900 0.193 0.000 1.135 40 G CA 1.049 46.230 45.100 0.135 0.000 0.767 40 G HN 0.580 nan 8.290 nan 0.000 0.550 41 N N 1.164 119.970 118.700 0.176 0.000 2.188 41 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 41 N C 2.515 178.172 175.510 0.246 0.000 1.018 41 N CA 1.149 54.356 53.050 0.261 0.000 0.858 41 N CB -0.134 38.457 38.487 0.174 0.000 0.989 41 N HN 0.238 nan 8.380 nan 0.000 0.426 42 A N 1.739 124.620 122.820 0.103 0.000 1.933 42 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 42 A C 2.348 179.961 177.584 0.049 0.000 1.175 42 A CA 0.680 52.682 52.037 -0.057 0.000 0.628 42 A CB -0.687 18.086 19.000 -0.379 0.000 0.814 42 A HN 0.391 nan 8.150 nan 0.000 0.444 43 L N -1.759 119.609 121.223 0.241 0.000 2.056 43 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 43 L C 2.442 179.407 176.870 0.158 0.000 1.078 43 L CA 1.977 56.979 54.840 0.270 0.000 0.749 43 L CB -0.383 41.852 42.059 0.292 0.000 0.901 43 L HN 0.739 nan 8.230 nan 0.000 0.433 44 W N 1.540 122.840 121.300 0.001 0.000 2.318 44 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 44 W C 2.398 178.862 176.519 -0.093 0.000 1.221 44 W CA 1.986 59.278 57.345 -0.087 0.000 1.266 44 W CB -0.309 29.105 29.460 -0.077 0.000 1.150 44 W HN -0.043 nan 8.180 nan 0.000 0.496 45 K N -0.064 120.053 120.400 -0.471 0.000 2.103 45 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 45 K C 1.922 178.274 176.600 -0.414 0.000 1.048 45 K CA 1.998 57.885 56.287 -0.666 0.000 0.930 45 K CB -0.372 31.905 32.500 -0.372 0.000 0.716 45 K HN 0.322 nan 8.250 nan 0.000 0.444 46 E N 0.236 120.310 120.200 -0.211 0.000 2.106 46 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 46 E C 2.008 178.540 176.600 -0.114 0.000 0.984 46 E CA 0.933 57.271 56.400 -0.103 0.000 0.806 46 E CB -0.027 29.690 29.700 0.028 0.000 0.750 46 E HN 0.330 nan 8.360 nan 0.000 0.458 47 A N 1.441 124.156 122.820 -0.175 0.000 1.872 47 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 47 A C 2.045 179.461 177.584 -0.280 0.000 1.187 47 A CA 0.777 52.676 52.037 -0.230 0.000 0.614 47 A CB -0.195 18.492 19.000 -0.521 0.000 0.826 47 A HN -0.002 nan 8.150 nan 0.000 0.442 48 R N -0.380 119.862 120.500 -0.429 0.000 2.159 48 R HA -0.034 4.306 4.340 -0.000 0.000 0.237 48 R C 1.219 177.371 176.300 -0.247 0.000 1.131 48 R CA 0.884 56.749 56.100 -0.391 0.000 0.982 48 R CB -0.673 29.230 30.300 -0.662 0.000 0.868 48 R HN 0.555 nan 8.270 nan 0.000 0.453 49 L N -0.296 120.796 121.223 -0.219 0.000 2.685 49 L HA 0.180 4.520 4.340 -0.000 0.000 0.233 49 L C 0.666 177.495 176.870 -0.068 0.000 1.173 49 L CA 0.314 55.074 54.840 -0.133 0.000 0.961 49 L CB 0.298 42.279 42.059 -0.131 0.000 1.217 49 L HN 0.341 nan 8.230 nan 0.000 0.478 50 G N 0.943 109.715 108.800 -0.048 0.000 2.131 50 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.201 50 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.201 50 G C 0.244 175.176 174.900 0.053 0.000 1.000 50 G CA -0.380 44.725 45.100 0.009 0.000 0.680 50 G HN 0.380 nan 8.290 nan 0.000 0.514 51 R N 0.777 121.322 120.500 0.074 0.000 2.248 51 R HA 0.486 4.825 4.340 -0.000 0.000 0.337 51 R C 1.719 178.172 176.300 0.254 0.000 1.085 51 R CA -0.028 56.153 56.100 0.135 0.000 0.934 51 R CB 0.431 30.815 30.300 0.141 0.000 1.034 51 R HN 0.086 nan 8.270 nan 0.000 0.465 52 V N 3.318 123.335 119.914 0.171 0.000 2.261 52 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 52 V C 1.581 177.720 176.094 0.076 0.000 1.047 52 V CA 2.164 64.553 62.300 0.148 0.000 1.015 52 V CB -0.503 31.358 31.823 0.063 0.000 0.642 52 V HN 0.855 nan 8.190 nan 0.000 0.446 53 D N 0.522 120.951 120.400 0.049 0.000 2.490 53 D HA -0.156 4.484 4.640 -0.000 0.000 0.255 53 D C 1.668 177.980 176.300 0.021 0.000 1.248 53 D CA 0.034 54.021 54.000 -0.021 0.000 0.887 53 D CB -0.725 40.072 40.800 -0.005 0.000 0.978 53 D HN 0.855 nan 8.370 nan 0.000 0.491 54 W N -0.317 121.002 121.300 0.032 0.000 2.518 54 W HA 0.162 4.821 4.660 -0.000 0.000 0.273 54 W C 1.248 177.797 176.519 0.050 0.000 1.247 54 W CA 0.515 57.889 57.345 0.048 0.000 1.288 54 W CB -0.663 28.832 29.460 0.058 0.000 1.107 54 W HN 0.092 nan 8.180 nan 0.000 0.586 55 A N 2.286 124.642 122.820 -0.773 0.000 1.841 55 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 55 A C 2.385 179.832 177.584 -0.228 0.000 1.195 55 A CA 2.879 54.470 52.037 -0.743 0.000 0.611 55 A CB -1.298 17.166 19.000 -0.893 0.000 0.835 55 A HN 0.310 nan 8.150 nan 0.000 0.443 56 A N -0.234 122.473 122.820 -0.188 0.000 1.902 56 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 56 A C 2.492 180.075 177.584 -0.001 0.000 1.181 56 A CA 2.121 54.107 52.037 -0.084 0.000 0.623 56 A CB -1.034 17.912 19.000 -0.089 0.000 0.818 56 A HN 1.106 nan 8.150 nan 0.000 0.443 57 A N 0.396 123.237 122.820 0.036 0.000 1.972 57 A HA -0.097 4.222 4.320 -0.000 0.000 0.219 57 A C 2.470 180.127 177.584 0.123 0.000 1.169 57 A CA 2.268 54.366 52.037 0.101 0.000 0.635 57 A CB -0.942 18.132 19.000 0.124 0.000 0.810 57 A HN 1.032 nan 8.150 nan 0.000 0.446 58 S N -0.408 115.379 115.700 0.146 0.000 2.423 58 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 58 S C 1.955 176.607 174.600 0.087 0.000 1.014 58 S CA 1.145 59.435 58.200 0.150 0.000 0.965 58 S CB -0.382 62.962 63.200 0.240 0.000 0.785 58 S HN 0.619 nan 8.310 nan 0.000 0.495 59 R N -0.144 120.398 120.500 0.069 0.000 2.090 59 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 59 R C 2.454 178.790 176.300 0.059 0.000 1.110 59 R CA 1.368 57.496 56.100 0.047 0.000 0.973 59 R CB -0.481 29.833 30.300 0.022 0.000 0.869 59 R HN 0.618 nan 8.270 nan 0.000 0.440 60 H N 0.855 119.903 119.070 -0.037 0.000 2.389 60 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 60 H C 1.821 177.124 175.328 -0.043 0.000 1.081 60 H CA 1.346 57.354 56.048 -0.066 0.000 1.345 60 H CB -0.168 29.547 29.762 -0.077 0.000 1.393 60 H HN 0.080 nan 8.280 nan 0.000 0.520 61 L N 0.002 121.136 121.223 -0.149 0.000 2.093 61 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 61 L C 2.552 179.365 176.870 -0.094 0.000 1.085 61 L CA 1.560 56.287 54.840 -0.190 0.000 0.755 61 L CB -0.357 41.646 42.059 -0.094 0.000 0.904 61 L HN 0.315 nan 8.230 nan 0.000 0.435 62 K N 0.239 120.619 120.400 -0.033 0.000 2.026 62 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 62 K C 2.242 178.852 176.600 0.016 0.000 1.048 62 K CA 1.707 57.994 56.287 -0.001 0.000 0.929 62 K CB -0.062 32.448 32.500 0.017 0.000 0.713 62 K HN 0.136 nan 8.250 nan 0.000 0.439 63 K N 0.470 120.870 120.400 -0.001 0.000 2.009 63 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 63 K C 1.989 178.643 176.600 0.090 0.000 1.049 63 K CA 1.700 57.999 56.287 0.020 0.000 0.929 63 K CB -0.153 32.326 32.500 -0.035 0.000 0.714 63 K HN 0.026 nan 8.250 nan 0.000 0.440 64 V N 1.975 121.909 119.914 0.033 0.000 2.252 64 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 64 V C 2.408 178.755 176.094 0.422 0.000 1.056 64 V CA 1.948 64.415 62.300 0.278 0.000 1.022 64 V CB -0.397 31.479 31.823 0.089 0.000 0.641 64 V HN 0.363 nan 8.190 nan 0.000 0.445 65 L N 0.764 122.095 121.223 0.181 0.000 2.191 65 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 65 L C 2.624 179.651 176.870 0.261 0.000 1.103 65 L CA 1.754 56.682 54.840 0.147 0.000 0.769 65 L CB -0.643 41.410 42.059 -0.010 0.000 0.908 65 L HN 0.596 nan 8.230 nan 0.000 0.438 66 S N -1.832 113.994 115.700 0.211 0.000 2.447 66 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 66 S C 1.931 176.662 174.600 0.217 0.000 1.006 66 S CA 1.099 59.404 58.200 0.176 0.000 0.957 66 S CB -0.220 63.052 63.200 0.119 0.000 0.773 66 S HN 0.340 nan 8.310 nan 0.000 0.507 67 S N 0.914 116.799 115.700 0.308 0.000 2.481 67 S HA 0.269 4.739 4.470 -0.000 0.000 0.231 67 S C 0.066 174.699 174.600 0.055 0.000 0.996 67 S CA 0.211 58.532 58.200 0.202 0.000 0.942 67 S CB -0.342 63.037 63.200 0.298 0.000 0.768 67 S HN 0.531 nan 8.310 nan 0.000 0.520 68 F N 2.165 122.185 119.950 0.117 0.000 2.377 68 F HA 0.404 4.931 4.527 -0.000 0.000 0.328 68 F C 0.776 176.597 175.800 0.035 0.000 1.094 68 F CA -1.032 57.005 58.000 0.061 0.000 1.093 68 F CB 0.606 39.611 39.000 0.007 0.000 1.214 68 F HN -0.282 nan 8.300 nan 0.000 0.518 69 K N 1.032 121.545 120.400 0.188 0.000 2.144 69 K HA 0.558 4.878 4.320 -0.000 0.000 0.270 69 K C -1.131 175.517 176.600 0.080 0.000 1.005 69 K CA -0.696 55.654 56.287 0.105 0.000 0.932 69 K CB 1.515 34.059 32.500 0.073 0.000 1.021 69 K HN 0.294 nan 8.250 nan 0.000 0.462 70 V N 4.640 124.555 119.914 0.001 0.000 2.347 70 V HA 0.235 4.355 4.120 -0.000 0.000 0.280 70 V C 0.200 176.223 176.094 -0.119 0.000 1.021 70 V CA -0.827 61.399 62.300 -0.124 0.000 0.847 70 V CB 0.833 32.478 31.823 -0.295 0.000 0.990 70 V HN 0.602 nan 8.190 nan 0.000 0.444 71 L N 3.224 124.390 121.223 -0.095 0.000 2.472 71 L HA 0.367 4.706 4.340 -0.000 0.000 0.260 71 L C 0.898 177.763 176.870 -0.007 0.000 1.209 71 L CA -0.353 54.467 54.840 -0.033 0.000 0.817 71 L CB 0.521 42.573 42.059 -0.011 0.000 1.106 71 L HN 0.615 nan 8.230 nan 0.000 0.479 72 E N 0.541 120.774 120.200 0.055 0.000 2.390 72 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 72 E C -0.956 175.717 176.600 0.121 0.000 1.076 72 E CA -0.567 55.901 56.400 0.114 0.000 0.905 72 E CB 0.593 30.346 29.700 0.089 0.000 0.984 72 E HN 0.388 nan 8.360 nan 0.000 0.427 73 D N 2.911 123.404 120.400 0.156 0.000 2.424 73 D HA 0.122 4.762 4.640 -0.000 0.000 0.244 73 D C -2.016 174.338 176.300 0.089 0.000 1.134 73 D CA -0.924 53.152 54.000 0.127 0.000 0.881 73 D CB 0.376 41.247 40.800 0.118 0.000 1.191 73 D HN 0.144 nan 8.370 nan 0.000 0.445 74 P HA 0.307 nan 4.420 nan 0.000 0.276 74 P C -2.591 174.704 177.300 -0.008 0.000 1.252 74 P CA -1.298 61.836 63.100 0.057 0.000 0.802 74 P CB -0.282 31.442 31.700 0.039 0.000 1.035 75 P HA 0.153 nan 4.420 nan 0.000 0.276 75 P C 0.820 178.065 177.300 -0.092 0.000 1.235 75 P CA -0.249 62.805 63.100 -0.076 0.000 0.772 75 P CB 0.479 32.122 31.700 -0.096 0.000 0.871 76 L N 3.339 124.571 121.223 0.016 0.000 2.012 76 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 76 L C 1.809 178.723 176.870 0.073 0.000 1.073 76 L CA 2.036 56.953 54.840 0.128 0.000 0.748 76 L CB -0.461 41.644 42.059 0.077 0.000 0.891 76 L HN 0.426 nan 8.230 nan 0.000 0.431 77 D N -1.158 119.237 120.400 -0.008 0.000 2.178 77 D HA -0.249 4.391 4.640 -0.000 0.000 0.201 77 D C 1.647 177.896 176.300 -0.084 0.000 0.980 77 D CA 1.383 55.368 54.000 -0.025 0.000 0.842 77 D CB -0.430 40.353 40.800 -0.028 0.000 0.948 77 D HN 0.521 nan 8.370 nan 0.000 0.472 78 E N 0.630 120.706 120.200 -0.206 0.000 2.046 78 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 78 E C 2.607 178.954 176.600 -0.422 0.000 0.982 78 E CA 0.506 56.682 56.400 -0.373 0.000 0.800 78 E CB -0.178 29.053 29.700 -0.783 0.000 0.756 78 E HN 0.226 nan 8.360 nan 0.000 0.449 79 V N 2.354 121.977 119.914 -0.484 0.000 2.407 79 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 79 V C 2.471 178.385 176.094 -0.299 0.000 1.055 79 V CA 1.225 63.240 62.300 -0.475 0.000 1.049 79 V CB -0.477 30.910 31.823 -0.727 0.000 0.662 79 V HN 0.245 nan 8.190 nan 0.000 0.455 80 L N -0.266 120.928 121.223 -0.049 0.000 2.056 80 L HA -0.143 4.196 4.340 -0.000 0.000 0.207 80 L C 2.792 179.668 176.870 0.011 0.000 1.078 80 L CA 1.603 56.500 54.840 0.094 0.000 0.749 80 L CB -0.393 41.759 42.059 0.155 0.000 0.901 80 L HN 0.276 nan 8.230 nan 0.000 0.433 81 R N -0.539 119.947 120.500 -0.023 0.000 2.091 81 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 81 R C 2.051 178.349 176.300 -0.003 0.000 1.136 81 R CA 1.881 57.975 56.100 -0.010 0.000 0.959 81 R CB -0.209 30.084 30.300 -0.012 0.000 0.856 81 R HN 0.271 nan 8.270 nan 0.000 0.437 82 V N 0.846 120.751 119.914 -0.015 0.000 2.358 82 V HA -0.182 3.937 4.120 -0.000 0.000 0.246 82 V C 2.501 178.591 176.094 -0.007 0.000 1.047 82 V CA 1.760 64.064 62.300 0.007 0.000 1.035 82 V CB -0.652 31.192 31.823 0.034 0.000 0.658 82 V HN 0.484 nan 8.190 nan 0.000 0.452 83 A N -0.181 122.619 122.820 -0.034 0.000 1.933 83 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 83 A C 2.350 179.940 177.584 0.010 0.000 1.175 83 A CA 2.085 54.113 52.037 -0.015 0.000 0.628 83 A CB -0.563 18.431 19.000 -0.010 0.000 0.814 83 A HN 0.356 nan 8.150 nan 0.000 0.444 84 V N -0.377 119.546 119.914 0.014 0.000 2.488 84 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 84 V C 2.309 178.411 176.094 0.013 0.000 1.046 84 V CA 2.043 64.353 62.300 0.016 0.000 1.053 84 V CB -0.673 31.159 31.823 0.016 0.000 0.679 84 V HN 0.614 nan 8.190 nan 0.000 0.458 85 E N -0.018 120.189 120.200 0.012 0.000 2.158 85 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 85 E C 2.112 178.720 176.600 0.014 0.000 0.982 85 E CA 0.686 57.094 56.400 0.013 0.000 0.823 85 E CB 0.047 29.756 29.700 0.016 0.000 0.766 85 E HN 0.525 nan 8.360 nan 0.000 0.468 86 R N -0.736 119.773 120.500 0.015 0.000 2.397 86 R HA 0.181 4.521 4.340 -0.000 0.000 0.241 86 R C 0.614 176.923 176.300 0.015 0.000 0.914 86 R CA 0.446 56.555 56.100 0.015 0.000 1.071 86 R CB 1.045 31.355 30.300 0.018 0.000 1.116 86 R HN 0.116 nan 8.270 nan 0.000 0.524 87 G N 2.013 110.821 108.800 0.015 0.000 2.272 87 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 87 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 87 G C -0.147 174.765 174.900 0.020 0.000 1.067 87 G CA 0.097 45.206 45.100 0.016 0.000 0.902 87 G HN 0.152 nan 8.290 nan 0.000 0.500 88 L N -0.090 121.145 121.223 0.021 0.000 2.313 88 L HA 0.743 5.082 4.340 -0.000 0.000 0.268 88 L C 1.375 178.264 176.870 0.031 0.000 1.010 88 L CA -0.650 54.206 54.840 0.028 0.000 0.814 88 L CB 1.740 43.815 42.059 0.027 0.000 1.304 88 L HN 0.370 nan 8.230 nan 0.000 0.441 89 T N -2.753 111.832 114.554 0.050 0.000 2.766 89 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 89 T C 0.817 175.538 174.700 0.035 0.000 1.024 89 T CA -0.068 62.064 62.100 0.054 0.000 1.018 89 T CB 0.563 69.497 68.868 0.110 0.000 1.002 89 T HN 0.444 nan 8.240 nan 0.000 0.532 90 F N 0.776 120.621 119.950 -0.174 0.000 2.146 90 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 90 F C 1.834 177.580 175.800 -0.090 0.000 1.096 90 F CA 1.130 59.014 58.000 -0.194 0.000 1.275 90 F CB -0.516 38.279 39.000 -0.342 0.000 1.008 90 F HN 0.646 nan 8.300 nan 0.000 0.480 91 Y N 0.694 121.138 120.300 0.240 0.000 2.097 91 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 91 Y C 2.492 178.523 175.900 0.217 0.000 1.152 91 Y CA 1.487 59.717 58.100 0.217 0.000 1.136 91 Y CB -1.392 37.204 38.460 0.226 0.000 0.975 91 Y HN 0.044 nan 8.280 nan 0.000 0.498 92 D N -0.355 120.236 120.400 0.319 0.000 2.097 92 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 92 D C 2.310 178.722 176.300 0.185 0.000 0.989 92 D CA 1.512 55.658 54.000 0.244 0.000 0.827 92 D CB -0.641 40.234 40.800 0.125 0.000 0.966 92 D HN 0.303 nan 8.370 nan 0.000 0.456 93 A N 0.561 123.401 122.820 0.033 0.000 1.978 93 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 93 A C 2.416 179.951 177.584 -0.083 0.000 1.170 93 A CA 1.857 53.858 52.037 -0.059 0.000 0.636 93 A CB -0.526 18.361 19.000 -0.188 0.000 0.810 93 A HN 0.156 nan 8.150 nan 0.000 0.448 94 S N -1.094 114.516 115.700 -0.150 0.000 2.351 94 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 94 S C 1.799 176.355 174.600 -0.073 0.000 1.035 94 S CA 1.825 59.909 58.200 -0.193 0.000 1.031 94 S CB -0.649 62.398 63.200 -0.254 0.000 0.928 94 S HN 0.709 nan 8.310 nan 0.000 0.433 95 Y N 1.759 122.072 120.300 0.023 0.000 2.207 95 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 95 Y C 2.657 178.572 175.900 0.025 0.000 1.156 95 Y CA 0.716 58.835 58.100 0.031 0.000 1.182 95 Y CB -0.845 37.630 38.460 0.026 0.000 0.979 95 Y HN 0.270 nan 8.280 nan 0.000 0.521 96 A N -0.463 122.466 122.820 0.183 0.000 1.858 96 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 96 A C 2.086 179.714 177.584 0.073 0.000 1.190 96 A CA 1.802 53.901 52.037 0.105 0.000 0.617 96 A CB -1.408 17.641 19.000 0.083 0.000 0.827 96 A HN 0.580 nan 8.150 nan 0.000 0.443 97 Y N 0.567 120.850 120.300 -0.028 0.000 2.145 97 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 97 Y C 2.385 178.264 175.900 -0.034 0.000 1.145 97 Y CA 2.072 60.146 58.100 -0.044 0.000 1.148 97 Y CB -0.375 38.036 38.460 -0.081 0.000 0.981 97 Y HN 0.064 nan 8.280 nan 0.000 0.507 98 V N 0.603 120.539 119.914 0.036 0.000 2.261 98 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 98 V C 2.702 178.733 176.094 -0.106 0.000 1.047 98 V CA 1.891 64.163 62.300 -0.045 0.000 1.015 98 V CB -1.701 30.130 31.823 0.012 0.000 0.642 98 V HN 0.587 nan 8.190 nan 0.000 0.446 99 A N -0.109 122.689 122.820 -0.037 0.000 1.859 99 A HA -0.307 4.012 4.320 -0.000 0.000 0.217 99 A C 2.164 179.694 177.584 -0.089 0.000 1.198 99 A CA 2.295 54.313 52.037 -0.032 0.000 0.629 99 A CB -0.693 18.322 19.000 0.025 0.000 0.830 99 A HN 0.647 nan 8.150 nan 0.000 0.446 100 E N -0.765 119.369 120.200 -0.111 0.000 2.153 100 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 100 E C 2.254 178.731 176.600 -0.205 0.000 0.988 100 E CA 1.120 57.440 56.400 -0.134 0.000 0.811 100 E CB -0.204 29.426 29.700 -0.116 0.000 0.746 100 E HN 0.561 nan 8.360 nan 0.000 0.466 101 S N 0.139 115.629 115.700 -0.349 0.000 2.383 101 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 101 S C 1.901 176.368 174.600 -0.222 0.000 1.026 101 S CA 0.950 58.899 58.200 -0.419 0.000 0.981 101 S CB 0.087 62.776 63.200 -0.851 0.000 0.818 101 S HN 0.068 nan 8.310 nan 0.000 0.472 102 S N -0.183 115.417 115.700 -0.167 0.000 2.556 102 S HA 0.361 4.831 4.470 -0.000 0.000 0.216 102 S C 1.140 175.689 174.600 -0.085 0.000 0.970 102 S CA 0.444 58.585 58.200 -0.099 0.000 0.912 102 S CB 0.490 63.649 63.200 -0.069 0.000 0.790 102 S HN 0.803 nan 8.310 nan 0.000 0.504 103 G N 1.703 110.445 108.800 -0.096 0.000 2.176 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 103 G C -0.042 174.799 174.900 -0.098 0.000 1.024 103 G CA 0.230 45.278 45.100 -0.087 0.000 0.755 103 G HN 0.456 nan 8.290 nan 0.000 0.507 104 L N -0.990 120.176 121.223 -0.095 0.000 2.400 104 L HA 0.728 5.068 4.340 -0.000 0.000 0.264 104 L C 0.693 177.499 176.870 -0.106 0.000 1.061 104 L CA -1.435 53.334 54.840 -0.118 0.000 0.799 104 L CB 1.536 43.553 42.059 -0.070 0.000 1.240 104 L HN -0.098 nan 8.230 nan 0.000 0.461 105 V N 2.276 122.099 119.914 -0.151 0.000 2.350 105 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 105 V C 0.130 176.273 176.094 0.081 0.000 1.028 105 V CA -0.432 61.837 62.300 -0.051 0.000 0.860 105 V CB 1.532 33.305 31.823 -0.084 0.000 0.990 105 V HN 0.443 nan 8.190 nan 0.000 0.453 106 L N 6.472 127.740 121.223 0.076 0.000 2.360 106 L HA 0.386 4.726 4.340 -0.000 0.000 0.276 106 L C -0.558 176.371 176.870 0.098 0.000 1.121 106 L CA 0.004 54.902 54.840 0.097 0.000 0.845 106 L CB 1.350 43.454 42.059 0.075 0.000 1.143 106 L HN 0.429 nan 8.230 nan 0.000 0.452 107 V N 4.815 124.786 119.914 0.095 0.000 2.311 107 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 107 V C 0.235 176.314 176.094 -0.024 0.000 1.022 107 V CA -0.284 62.042 62.300 0.044 0.000 0.830 107 V CB 1.285 33.124 31.823 0.028 0.000 1.012 107 V HN 0.854 nan 8.190 nan 0.000 0.452 108 T N 3.223 117.756 114.554 -0.036 0.000 2.906 108 T HA 0.423 4.773 4.350 -0.000 0.000 0.295 108 T C 0.052 174.722 174.700 -0.051 0.000 1.061 108 T CA -0.328 61.724 62.100 -0.079 0.000 1.000 108 T CB 2.219 71.030 68.868 -0.094 0.000 1.103 108 T HN 0.527 nan 8.240 nan 0.000 0.486 109 Q N 1.354 121.119 119.800 -0.059 0.000 2.247 109 Q HA 0.275 4.615 4.340 -0.000 0.000 0.204 109 Q C -0.386 175.594 176.000 -0.033 0.000 0.872 109 Q CA 0.005 55.789 55.803 -0.032 0.000 0.951 109 Q CB 0.350 29.075 28.738 -0.021 0.000 1.099 109 Q HN 0.593 nan 8.270 nan 0.000 0.501 110 D N -0.133 120.240 120.400 -0.046 0.000 2.380 110 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 110 D C 0.587 176.875 176.300 -0.021 0.000 1.154 110 D CA -0.141 53.838 54.000 -0.036 0.000 0.859 110 D CB 0.707 41.478 40.800 -0.049 0.000 1.045 110 D HN -0.051 nan 8.370 nan 0.000 0.495 111 R N 3.198 123.691 120.500 -0.012 0.000 2.119 111 R HA -0.206 4.134 4.340 -0.000 0.000 0.246 111 R C 1.562 177.861 176.300 -0.003 0.000 1.146 111 R CA 1.178 57.275 56.100 -0.005 0.000 0.962 111 R CB -0.626 29.672 30.300 -0.003 0.000 0.863 111 R HN 0.519 nan 8.270 nan 0.000 0.442 112 E N 0.902 121.101 120.200 -0.002 0.000 2.038 112 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 112 E C 2.079 178.682 176.600 0.005 0.000 1.000 112 E CA 1.079 57.481 56.400 0.003 0.000 0.803 112 E CB -0.318 29.386 29.700 0.006 0.000 0.750 112 E HN 0.256 nan 8.360 nan 0.000 0.448 113 L N -0.164 121.059 121.223 -0.000 0.000 2.093 113 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 113 L C 2.361 179.234 176.870 0.005 0.000 1.085 113 L CA 0.676 55.518 54.840 0.003 0.000 0.755 113 L CB -0.239 41.812 42.059 -0.013 0.000 0.904 113 L HN 0.262 nan 8.230 nan 0.000 0.435 114 L N -0.500 120.723 121.223 -0.000 0.000 1.970 114 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 114 L C 2.801 179.675 176.870 0.007 0.000 1.071 114 L CA 1.531 56.373 54.840 0.004 0.000 0.751 114 L CB -0.714 41.346 42.059 0.002 0.000 0.889 114 L HN 0.225 nan 8.230 nan 0.000 0.432 115 A N -0.449 122.374 122.820 0.006 0.000 2.024 115 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 115 A C 2.123 179.712 177.584 0.009 0.000 1.164 115 A CA 1.715 53.757 52.037 0.007 0.000 0.643 115 A CB -0.321 18.683 19.000 0.006 0.000 0.806 115 A HN 0.408 nan 8.150 nan 0.000 0.451 116 K N -0.909 119.498 120.400 0.011 0.000 2.358 116 K HA 0.114 4.434 4.320 -0.000 0.000 0.197 116 K C -0.600 176.010 176.600 0.016 0.000 1.025 116 K CA 0.198 56.493 56.287 0.014 0.000 1.104 116 K CB 0.650 33.160 32.500 0.016 0.000 0.855 116 K HN 0.245 nan 8.250 nan 0.000 0.531 117 T N 1.738 116.302 114.554 0.016 0.000 2.809 117 T HA 0.138 4.488 4.350 -0.000 0.000 0.296 117 T C -0.656 174.049 174.700 0.009 0.000 1.015 117 T CA -0.635 61.476 62.100 0.017 0.000 0.954 117 T CB 1.453 70.337 68.868 0.027 0.000 0.950 117 T HN 0.012 nan 8.240 nan 0.000 0.450 118 K N 2.252 122.653 120.400 0.002 0.000 2.430 118 K HA 0.242 4.562 4.320 -0.000 0.000 0.280 118 K C 1.320 177.917 176.600 -0.005 0.000 1.063 118 K CA 1.214 57.499 56.287 -0.004 0.000 1.071 118 K CB -0.443 32.050 32.500 -0.011 0.000 0.899 118 K HN 0.936 nan 8.250 nan 0.000 0.473 119 G N 2.176 110.976 108.800 0.001 0.000 2.175 119 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 119 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 119 G C 0.192 175.104 174.900 0.021 0.000 0.982 119 G CA 0.006 45.109 45.100 0.004 0.000 0.641 119 G HN 0.947 nan 8.290 nan 0.000 0.527 120 A N 0.839 123.672 122.820 0.022 0.000 2.520 120 A HA 0.599 4.919 4.320 -0.000 0.000 0.235 120 A C 0.733 178.338 177.584 0.036 0.000 1.065 120 A CA 0.973 53.030 52.037 0.034 0.000 0.764 120 A CB 0.147 19.162 19.000 0.024 0.000 1.002 120 A HN 1.786 nan 8.150 nan 0.000 0.502 121 I N -0.871 119.728 120.570 0.047 0.000 3.191 121 I HA 0.721 4.891 4.170 -0.000 0.000 0.313 121 I C -1.041 175.087 176.117 0.019 0.000 1.193 121 I CA -1.129 60.193 61.300 0.037 0.000 0.968 121 I CB 1.610 39.643 38.000 0.055 0.000 1.262 121 I HN 0.743 nan 8.210 nan 0.000 0.456 122 D N 1.765 122.168 120.400 0.005 0.000 2.437 122 D HA 0.422 5.062 4.640 -0.000 0.000 0.259 122 D C 1.028 177.316 176.300 -0.019 0.000 1.118 122 D CA -0.685 53.312 54.000 -0.006 0.000 1.017 122 D CB 1.191 41.990 40.800 -0.002 0.000 1.120 122 D HN 0.244 nan 8.370 nan 0.000 0.541 123 V N -0.227 119.677 119.914 -0.016 0.000 2.392 123 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 123 V C 2.363 178.438 176.094 -0.032 0.000 1.059 123 V CA 2.296 64.583 62.300 -0.022 0.000 1.051 123 V CB -0.949 30.889 31.823 0.024 0.000 0.658 123 V HN 0.721 nan 8.190 nan 0.000 0.455 124 E N 0.105 120.294 120.200 -0.018 0.000 2.051 124 E HA -0.222 4.127 4.350 -0.000 0.000 0.192 124 E C 2.227 178.799 176.600 -0.046 0.000 0.991 124 E CA 1.879 58.259 56.400 -0.033 0.000 0.799 124 E CB -0.146 29.547 29.700 -0.012 0.000 0.748 124 E HN 0.614 nan 8.360 nan 0.000 0.449 125 T N 1.566 116.100 114.554 -0.034 0.000 2.881 125 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 125 T C 1.703 176.366 174.700 -0.061 0.000 1.068 125 T CA 0.994 63.075 62.100 -0.031 0.000 1.131 125 T CB -0.178 68.686 68.868 -0.007 0.000 0.871 125 T HN 0.132 nan 8.240 nan 0.000 0.479 126 L N 0.852 122.015 121.223 -0.100 0.000 2.072 126 L HA 0.136 4.476 4.340 -0.000 0.000 0.205 126 L C 2.059 178.804 176.870 -0.209 0.000 1.079 126 L CA 1.514 56.225 54.840 -0.215 0.000 0.752 126 L CB -0.737 41.157 42.059 -0.274 0.000 0.906 126 L HN 0.218 nan 8.230 nan 0.000 0.436 127 L N -0.747 120.393 121.223 -0.139 0.000 2.017 127 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 127 L C 2.685 179.485 176.870 -0.116 0.000 1.073 127 L CA 1.561 56.328 54.840 -0.121 0.000 0.745 127 L CB -0.966 41.024 42.059 -0.115 0.000 0.894 127 L HN 0.402 nan 8.230 nan 0.000 0.432 128 V N -1.880 117.981 119.914 -0.089 0.000 2.392 128 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 128 V C 2.511 178.564 176.094 -0.069 0.000 1.059 128 V CA 1.601 63.861 62.300 -0.066 0.000 1.051 128 V CB -0.779 31.018 31.823 -0.043 0.000 0.658 128 V HN 0.391 nan 8.190 nan 0.000 0.455 129 R N 0.275 120.728 120.500 -0.079 0.000 2.073 129 R HA 0.052 4.392 4.340 -0.000 0.000 0.234 129 R C 2.452 178.685 176.300 -0.112 0.000 1.134 129 R CA 1.962 58.026 56.100 -0.061 0.000 0.952 129 R CB -0.596 29.692 30.300 -0.020 0.000 0.850 129 R HN 0.495 nan 8.270 nan 0.000 0.433 130 L N 0.340 121.429 121.223 -0.223 0.000 2.191 130 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 130 L C 2.637 179.331 176.870 -0.293 0.000 1.103 130 L CA 0.958 55.543 54.840 -0.424 0.000 0.769 130 L CB -0.645 41.007 42.059 -0.677 0.000 0.908 130 L HN 0.248 nan 8.230 nan 0.000 0.438 131 A N 0.417 123.146 122.820 -0.152 0.000 1.972 131 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 131 A C 2.214 179.780 177.584 -0.030 0.000 1.169 131 A CA 1.431 53.430 52.037 -0.064 0.000 0.635 131 A CB -0.479 18.491 19.000 -0.051 0.000 0.810 131 A HN 0.370 nan 8.150 nan 0.000 0.446 132 A N -1.245 121.553 122.820 -0.036 0.000 2.310 132 A HA 0.418 4.737 4.320 -0.000 0.000 0.230 132 A C 0.538 178.126 177.584 0.008 0.000 1.294 132 A CA 0.183 52.214 52.037 -0.010 0.000 0.898 132 A CB -0.276 18.719 19.000 -0.008 0.000 0.917 132 A HN 0.645 nan 8.150 nan 0.000 0.491 133 Q N 0.000 119.813 119.800 0.022 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 133 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481